Fluoro, chloro polysiphenol, Atropisomerisation, no intermediate isomer, G = -1399.962212 (1 -ve freq) ΔG‡ = 13.3
DOI: 10.14469/hpc/10712 Metadata
Created: 2022-07-26 06:48
Last modified: 2022-07-28 16:09
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| polysiphenol-F,Cl-2-3.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| polysiphenol-F,Cl-2-3.log | 212KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 5MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10739 | Atropisomerisation in chlorofluoropolysiphenol |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1399.962212 |
| inchi | InChI=1S/C14H10ClFO4/c15-11-9-5(3-7(17)13(11)19)1-2-6-4-8(18)14(20)12(16)10(6)9/h3-4,17-20H,1-2H2 |
| inchikey | PYXIBOUPBRYZOR-UHFFFAOYSA-N |